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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 04:07:31 UTC

Update Date

2021-09-23 04:07:31 UTC

HMDB ID

HMDB0301976

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Isovitexin 7-(6'''-(E)-p-feruloylglucoside)

Description

[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-7-yl]oxy}oxan-2-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. Based on a literature review very few articles have been published on [(2R,3S,4S,5R)-3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-7-yl]oxy}oxan-2-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 10251204502D          

 55 60  0  0  1  0            999 V2000
   -0.9251   -0.1502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6318   -0.5565    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2423   -0.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9525    0.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3384   -0.1468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6318   -1.3723    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4848   -0.1365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2423   -1.3758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2423    1.1231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6693    1.0924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0451   -0.5565    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3384   -1.7820    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9251   -1.7820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4848    0.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2118   -0.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0451   -1.3723    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7551   -0.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3350   -2.5978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2153    1.1197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9425   -0.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2085   -1.3893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7551   -1.7820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4618   -0.5565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9458    0.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6593    1.1163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6593    1.9425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3728    0.7067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3761    2.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0863    1.1128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0863    1.9390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8066    2.3486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0811    1.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6714    2.5139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8969    1.8073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0811    3.2206    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3066    2.5139    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3066    1.1006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8969    3.2206    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6714    3.9306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1224    2.5105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3066    3.9306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0811    4.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9061    7.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3186    8.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1436    8.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5562    7.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1436    6.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3186    6.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5561    8.9241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9061    8.9241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3186    9.6385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9061    6.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0811    6.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6686    5.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8436    5.3517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  6  0  0  0
  7 14  2  0  0  0  0
  7 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  1  0  0  0
 12 18  1  1  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  2  0  0  0  0
 16 22  1  6  0  0  0
 17 23  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  2  0  0  0  0
 30 31  1  0  0  0  0
  9 14  1  0  0  0  0
 12 16  1  0  0  0  0
 20 24  2  0  0  0  0
 29 30  1  0  0  0  0
 32 10  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  6  0  0  0
 35 38  1  0  0  0  0
 35 39  1  1  0  0  0
 36 40  1  1  0  0  0
 38 41  1  6  0  0  0
 39 42  1  0  0  0  0
 36 38  1  0  0  0  0
 54 42  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 43 48  1  0  0  0  0
 45 49  1  0  0  0  0
 44 50  1  0  0  0  0
 50 51  1  0  0  0  0
 48 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
M  END

HMDB0301976
     RDKit          3D
Isovitexin 7-(6'''-(E)-p-feruloylglucoside)
 93 98  0  0  0  0  0  0  0  0999 V2000
   11.7899    0.6519   -1.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5399   -0.6980   -0.8416 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3503   -1.2145   -0.4219 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1994   -0.5043   -0.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0444   -1.0631    0.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8206   -0.3520    0.5709 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6298    0.9593    0.4791 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3377    1.5603    0.7847 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1339    2.7962    0.7131 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2502    0.7935    1.1663 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9994    1.4138    1.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9796    0.3647    1.8383 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7054    0.8778    1.9960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2895    0.2798    1.3294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4235    1.1255    1.1098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6029    0.5379    0.5992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8797   -0.7923    0.6524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0532   -1.2816    0.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3242   -2.5649    0.1132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4029   -3.1142   -0.4112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6492   -4.5713   -0.3372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6507   -5.1773   -1.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8228   -6.5518   -0.9006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0344   -7.2874   -0.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1935   -8.6595    0.1217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0380   -6.6322    0.6595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8222   -5.2744    0.5371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3376   -2.3404   -1.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0817   -0.9625   -1.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9289   -0.2569   -1.6854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9356   -0.4444   -0.5436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6421    0.9210   -0.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4929    1.7902   -1.1833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4705    1.4258   -0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1998    2.9050    0.0817 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2904    3.3599    0.8711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5763    4.6717    0.8009 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9726    4.8617    0.1971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3526    6.2058    0.1579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5725    5.5499    0.1109 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4119    5.5486    0.9396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2208    5.0492   -1.2378 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0456    5.5987   -2.2411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2926    3.5417   -1.2870 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0444    3.1533   -1.9647 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2704    0.1097   -0.1602 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8210   -0.0586   -0.9949 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1851   -1.0598   -0.0842 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8439   -1.2564   -1.3096 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1302   -0.8864    1.0681 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1203   -1.9942    1.9213 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0312   -2.4579    0.4242 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1522   -3.2118    0.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3081   -2.6121   -0.2805 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -3.3824   -0.5708 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9032    0.8151   -0.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4774    1.0381   -2.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3132    1.2878   -0.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2242    0.5756   -0.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9223   -0.8957    0.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4408    1.5748    0.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0700    2.2565    2.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7004    1.8971    0.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2901    0.0945    2.9124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5843   -0.7215    1.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2368   -1.5003    1.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2753   -4.6278   -1.7452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5990   -7.0018   -1.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9318   -9.1227   -0.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3961   -7.1785    1.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0355   -4.8185    1.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2368   -2.7409   -1.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3240    1.7374   -1.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2616    3.1401    0.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6766    5.0954    1.8475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6752    4.2123    0.7538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9007    4.4449   -0.8484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9380    6.6213   -0.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8916    6.6168    0.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6948    5.6532    1.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1474    5.3765   -1.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6047    5.3619   -3.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0452    3.1468   -1.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2979    3.3573   -1.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7365    1.0719   -0.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5894    0.2944   -1.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5545   -1.9508    0.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4655   -0.6563   -2.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1683   -0.8874    0.6075 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2071   -2.8329    1.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1073   -2.9388    0.7613 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1225   -4.2754    0.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2625   -2.9105   -0.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 20 28  2  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 37 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
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 50 51  1  0
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 52 53  1  0
 53 54  2  0
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 54  3  1  0
 50 12  1  0
 34 16  1  0
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 31 18  2  0
 27 21  1  0
  1 56  1  0
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  1 58  1  0
  4 59  1  0
  6 60  1  0
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 11 62  1  0
 11 63  1  0
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 22 67  1  0
 23 68  1  0
 25 69  1  0
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 40 79  1  6
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 42 81  1  6
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 47 86  1  0
 48 87  1  1
 49 88  1  0
 50 89  1  6
 51 90  1  0
 52 91  1  0
 53 92  1  0
 55 93  1  0
M  END


  Mrv0541 10251204502D          

 55 60  0  0  1  0            999 V2000
   -0.9251   -0.1502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6318   -0.5565    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2423   -0.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9525    0.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3384   -0.1468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6318   -1.3723    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4848   -0.1365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2423   -1.3758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2423    1.1231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6693    1.0924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2118   -0.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6593    1.9425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3728    0.7067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3761    2.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0863    1.1128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0863    1.9390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8066    2.3486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0811    1.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6714    2.5139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0811    3.2206    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3066    2.5139    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.0811    4.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3186    8.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1436    8.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5562    7.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1436    6.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9061    8.9241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0811    6.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6686    5.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8436    5.3517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  6  0  0  0
  7 14  2  0  0  0  0
  7 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  1  0  0  0
 12 18  1  1  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  2  0  0  0  0
 16 22  1  6  0  0  0
 17 23  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  2  0  0  0  0
 30 31  1  0  0  0  0
  9 14  1  0  0  0  0
 12 16  1  0  0  0  0
 20 24  2  0  0  0  0
 29 30  1  0  0  0  0
 32 10  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  6  0  0  0
 35 38  1  0  0  0  0
 35 39  1  1  0  0  0
 36 40  1  1  0  0  0
 38 41  1  6  0  0  0
 39 42  1  0  0  0  0
 36 38  1  0  0  0  0
 54 42  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 43 48  1  0  0  0  0
 45 49  1  0  0  0  0
 44 50  1  0  0  0  0
 50 51  1  0  0  0  0
 48 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0301976

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(\C=C\C(=O)OC[C@H]2OC(OC3=CC4=C(C(=O)C=C(O4)C4=CC=C(O)C=C4)C(O)=C3[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C37H38O18/c1-50-21-10-15(2-8-18(21)40)3-9-26(42)51-14-25-30(44)33(47)35(49)37(55-25)54-23-12-22-27(19(41)11-20(52-22)16-4-6-17(39)7-5-16)31(45)28(23)36-34(48)32(46)29(43)24(13-38)53-36/h2-12,24-25,29-30,32-40,43-49H,13-14H2,1H3/b9-3+/t24-,25-,29-,30-,32+,33+,34-,35-,36+,37?/m1/s1

> <INCHI_KEY>
QPRAHMMZLWQOGS-IZJKNMPVSA-N

> <FORMULA>
C37H38O18

> <MOLECULAR_WEIGHT>
770.6868

> <EXACT_MASS>
770.205814412

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
73.82948680467092

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-7-yl]oxy}oxan-2-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
1.11

> <JCHEM_LOGP>
0.2539542660000004

> <ALOGPS_LOGS>
-3.16

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.782587670129258

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.985678503672897

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6491102918134217

> <JCHEM_POLAR_SURFACE_AREA>
291.82

> <JCHEM_REFRACTIVITY>
186.1884

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.36e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-7-yl]oxy}oxan-2-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0301976
     RDKit          3D
Isovitexin 7-(6'''-(E)-p-feruloylglucoside)
 93 98  0  0  0  0  0  0  0  0999 V2000
   11.7899    0.6519   -1.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5399   -0.6980   -0.8416 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3503   -1.2145   -0.4219 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1994   -0.5043   -0.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0444   -1.0631    0.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8206   -0.3520    0.5709 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6298    0.9593    0.4791 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3377    1.5603    0.7847 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1339    2.7962    0.7131 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2502    0.7935    1.1663 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9994    1.4138    1.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9796    0.3647    1.8383 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7054    0.8778    1.9960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2895    0.2798    1.3294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4235    1.1255    1.1098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6029    0.5379    0.5992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8797   -0.7923    0.6524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0532   -1.2816    0.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3242   -2.5649    0.1132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4029   -3.1142   -0.4112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6492   -4.5713   -0.3372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6507   -5.1773   -1.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8228   -6.5518   -0.9006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0344   -7.2874   -0.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1935   -8.6595    0.1217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0380   -6.6322    0.6595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8222   -5.2744    0.5371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3376   -2.3404   -1.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0817   -0.9625   -1.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9289   -0.2569   -1.6854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9356   -0.4444   -0.5436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6421    0.9210   -0.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4929    1.7902   -1.1833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4705    1.4258   -0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1998    2.9050    0.0817 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2904    3.3599    0.8711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5763    4.6717    0.8009 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9726    4.8617    0.1971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3526    6.2058    0.1579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5725    5.5499    0.1109 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4119    5.5486    0.9396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2208    5.0492   -1.2378 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0456    5.5987   -2.2411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2926    3.5417   -1.2870 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0444    3.1533   -1.9647 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2704    0.1097   -0.1602 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8210   -0.0586   -0.9949 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1851   -1.0598   -0.0842 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8439   -1.2564   -1.3096 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1302   -0.8864    1.0681 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1203   -1.9942    1.9213 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0312   -2.4579    0.4242 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1522   -3.2118    0.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3081   -2.6121   -0.2805 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -3.3824   -0.5708 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9032    0.8151   -0.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4774    1.0381   -2.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3132    1.2878   -0.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2242    0.5756   -0.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9223   -0.8957    0.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4408    1.5748    0.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0700    2.2565    2.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7004    1.8971    0.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2901    0.0945    2.9124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5843   -0.7215    1.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2368   -1.5003    1.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2753   -4.6278   -1.7452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5990   -7.0018   -1.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9318   -9.1227   -0.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3961   -7.1785    1.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0355   -4.8185    1.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2368   -2.7409   -1.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3240    1.7374   -1.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2616    3.1401    0.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6766    5.0954    1.8475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6752    4.2123    0.7538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9007    4.4449   -0.8484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9380    6.6213   -0.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8916    6.6168    0.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6948    5.6532    1.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1474    5.3765   -1.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6047    5.3619   -3.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0452    3.1468   -1.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2979    3.3573   -1.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7365    1.0719   -0.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5894    0.2944   -1.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5545   -1.9508    0.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4655   -0.6563   -2.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1683   -0.8874    0.6075 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2071   -2.8329    1.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1073   -2.9388    0.7613 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1225   -4.2754    0.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2625   -2.9105   -0.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 20 28  2  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
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 32 34  2  0
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 35 36  1  0
 36 37  1  0
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 38 39  1  0
 37 40  1  0
 40 41  1  0
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 42 44  1  0
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 14 46  1  0
 46 47  1  0
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  1 56  1  0
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 37 75  1  1
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 41 80  1  0
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 48 87  1  1
 49 88  1  0
 50 89  1  6
 51 90  1  0
 52 91  1  0
 53 92  1  0
 55 93  1  0
M  END

HEADER    PROTEIN                                 25-OCT-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-OCT-12         0                                  
HETATM    1  C   UNK     0      -1.727  -0.280   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.046  -1.039   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.452  -1.026   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.778   1.306   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -4.365  -0.274   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -3.046  -2.562   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.905  -0.255   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.452  -2.568   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.452   2.096   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -3.116   2.039   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -5.684  -1.039   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.365  -3.326   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.727  -3.326   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.905   1.306   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.262  -1.045   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.684  -2.562   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -7.010  -0.274   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -4.359  -4.849   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       2.269   2.090   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       3.626  -0.267   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.256  -2.593   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -7.010  -3.326   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -8.329  -1.039   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       3.632   1.313   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.964   2.084   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.964   3.626   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.296   1.319   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.302   4.403   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.628   2.077   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.628   3.619   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       8.972   4.384   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -3.885   3.374   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -3.120   4.693   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -5.408   3.374   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -3.885   6.012   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -6.172   4.693   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -6.172   2.054   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -5.408   6.012   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -3.120   7.337   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -7.695   4.686   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -6.172   7.337   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -3.885   8.656   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -5.425  13.991   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -6.195  15.325   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -7.735  15.325   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -8.505  13.991   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -7.735  12.657   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -6.195  12.657   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -8.505  16.658   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -5.425  16.658   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      -6.195  17.992   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -5.425  11.324   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -3.885  11.324   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -3.115   9.990   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      -1.575   9.990   0.000  0.00  0.00           O+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5    6                                                  
CONECT    3    1    7    8                                                  
CONECT    4    1    9   10                                                  
CONECT    5    2   11                                                       
CONECT    6    2   12   13                                                  
CONECT    7    3   14   15                                                  
CONECT    8    3                                                            
CONECT    9    4   14                                                       
CONECT   10    4   32                                                       
CONECT   11    5   16   17                                                  
CONECT   12    6   18   16                                                  
CONECT   13    6                                                            
CONECT   14    7   19    9                                                  
CONECT   15    7   20   21                                                  
CONECT   16   11   22   12                                                  
CONECT   17   11   23                                                       
CONECT   18   12                                                            
CONECT   19   14   24                                                       
CONECT   20   15   24                                                       
CONECT   21   15                                                            
CONECT   22   16                                                            
CONECT   23   17                                                            
CONECT   24   19   25   20                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25   28                                                       
CONECT   27   25   29                                                       
CONECT   28   26   30                                                       
CONECT   29   27   30                                                       
CONECT   30   28   31   29                                                  
CONECT   31   30                                                            
CONECT   32   10   33   34                                                  
CONECT   33   32   35                                                       
CONECT   34   32   36   37                                                  
CONECT   35   33   38   39                                                  
CONECT   36   34   40   38                                                  
CONECT   37   34                                                            
CONECT   38   35   41   36                                                  
CONECT   39   35   42                                                       
CONECT   40   36                                                            
CONECT   41   38                                                            
CONECT   42   39   54                                                       
CONECT   43   44   48                                                       
CONECT   44   43   45   50                                                  
CONECT   45   44   46   49                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   43   52                                                  
CONECT   49   45                                                            
CONECT   50   44   51                                                       
CONECT   51   50                                                            
CONECT   52   48   53                                                       
CONECT   53   52   54                                                       
CONECT   54   42   53   55                                                  
CONECT   55   54                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  120    0
END

COMPND    HMDB0301976
HETATM    1  C1  UNL     1      11.790   0.652  -1.043  1.00  0.00           C  
HETATM    2  O1  UNL     1      11.540  -0.698  -0.842  1.00  0.00           O  
HETATM    3  C2  UNL     1      10.350  -1.215  -0.422  1.00  0.00           C  
HETATM    4  C3  UNL     1       9.199  -0.504  -0.123  1.00  0.00           C  
HETATM    5  C4  UNL     1       8.044  -1.063   0.291  1.00  0.00           C  
HETATM    6  C5  UNL     1       6.821  -0.352   0.571  1.00  0.00           C  
HETATM    7  C6  UNL     1       6.630   0.959   0.479  1.00  0.00           C  
HETATM    8  C7  UNL     1       5.338   1.560   0.785  1.00  0.00           C  
HETATM    9  O2  UNL     1       5.134   2.796   0.713  1.00  0.00           O  
HETATM   10  O3  UNL     1       4.250   0.793   1.166  1.00  0.00           O  
HETATM   11  C8  UNL     1       2.999   1.414   1.402  1.00  0.00           C  
HETATM   12  C9  UNL     1       1.980   0.365   1.838  1.00  0.00           C  
HETATM   13  O4  UNL     1       0.705   0.878   1.996  1.00  0.00           O  
HETATM   14  C10 UNL     1      -0.290   0.280   1.329  1.00  0.00           C  
HETATM   15  O5  UNL     1      -1.423   1.126   1.110  1.00  0.00           O  
HETATM   16  C11 UNL     1      -2.603   0.538   0.599  1.00  0.00           C  
HETATM   17  C12 UNL     1      -2.880  -0.792   0.652  1.00  0.00           C  
HETATM   18  C13 UNL     1      -4.053  -1.282   0.074  1.00  0.00           C  
HETATM   19  O6  UNL     1      -4.324  -2.565   0.113  1.00  0.00           O  
HETATM   20  C14 UNL     1      -5.403  -3.114  -0.411  1.00  0.00           C  
HETATM   21  C15 UNL     1      -5.649  -4.571  -0.337  1.00  0.00           C  
HETATM   22  C16 UNL     1      -6.651  -5.177  -1.065  1.00  0.00           C  
HETATM   23  C17 UNL     1      -6.823  -6.552  -0.901  1.00  0.00           C  
HETATM   24  C18 UNL     1      -6.034  -7.287  -0.053  1.00  0.00           C  
HETATM   25  O7  UNL     1      -6.194  -8.659   0.122  1.00  0.00           O  
HETATM   26  C19 UNL     1      -5.038  -6.632   0.660  1.00  0.00           C  
HETATM   27  C20 UNL     1      -4.822  -5.274   0.537  1.00  0.00           C  
HETATM   28  C21 UNL     1      -6.338  -2.340  -1.049  1.00  0.00           C  
HETATM   29  C22 UNL     1      -6.082  -0.962  -1.110  1.00  0.00           C  
HETATM   30  O8  UNL     1      -6.929  -0.257  -1.685  1.00  0.00           O  
HETATM   31  C23 UNL     1      -4.936  -0.444  -0.544  1.00  0.00           C  
HETATM   32  C24 UNL     1      -4.642   0.921  -0.587  1.00  0.00           C  
HETATM   33  O9  UNL     1      -5.493   1.790  -1.183  1.00  0.00           O  
HETATM   34  C25 UNL     1      -3.471   1.426  -0.014  1.00  0.00           C  
HETATM   35  C26 UNL     1      -3.200   2.905   0.082  1.00  0.00           C  
HETATM   36  O10 UNL     1      -4.290   3.360   0.871  1.00  0.00           O  
HETATM   37  C27 UNL     1      -4.576   4.672   0.801  1.00  0.00           C  
HETATM   38  C28 UNL     1      -5.973   4.862   0.197  1.00  0.00           C  
HETATM   39  O11 UNL     1      -6.353   6.206   0.158  1.00  0.00           O  
HETATM   40  C29 UNL     1      -3.572   5.550   0.111  1.00  0.00           C  
HETATM   41  O12 UNL     1      -2.412   5.549   0.940  1.00  0.00           O  
HETATM   42  C30 UNL     1      -3.221   5.049  -1.238  1.00  0.00           C  
HETATM   43  O13 UNL     1      -4.046   5.599  -2.241  1.00  0.00           O  
HETATM   44  C31 UNL     1      -3.293   3.542  -1.287  1.00  0.00           C  
HETATM   45  O14 UNL     1      -2.044   3.153  -1.965  1.00  0.00           O  
HETATM   46  C32 UNL     1       0.270   0.110  -0.160  1.00  0.00           C  
HETATM   47  O15 UNL     1      -0.821  -0.059  -0.995  1.00  0.00           O  
HETATM   48  C33 UNL     1       1.185  -1.060  -0.084  1.00  0.00           C  
HETATM   49  O16 UNL     1       1.844  -1.256  -1.310  1.00  0.00           O  
HETATM   50  C34 UNL     1       2.130  -0.886   1.068  1.00  0.00           C  
HETATM   51  O17 UNL     1       2.120  -1.994   1.921  1.00  0.00           O  
HETATM   52  C35 UNL     1       8.031  -2.458   0.424  1.00  0.00           C  
HETATM   53  C36 UNL     1       9.152  -3.212   0.141  1.00  0.00           C  
HETATM   54  C37 UNL     1      10.308  -2.612  -0.281  1.00  0.00           C  
HETATM   55  O18 UNL     1      11.431  -3.382  -0.571  1.00  0.00           O  
HETATM   56  H1  UNL     1      12.903   0.815  -0.978  1.00  0.00           H  
HETATM   57  H2  UNL     1      11.477   1.038  -2.062  1.00  0.00           H  
HETATM   58  H3  UNL     1      11.313   1.288  -0.276  1.00  0.00           H  
HETATM   59  H4  UNL     1       9.224   0.576  -0.229  1.00  0.00           H  
HETATM   60  H5  UNL     1       5.922  -0.896   0.906  1.00  0.00           H  
HETATM   61  H6  UNL     1       7.441   1.575   0.170  1.00  0.00           H  
HETATM   62  H7  UNL     1       3.070   2.256   2.122  1.00  0.00           H  
HETATM   63  H8  UNL     1       2.700   1.897   0.424  1.00  0.00           H  
HETATM   64  H9  UNL     1       2.290   0.095   2.912  1.00  0.00           H  
HETATM   65  H10 UNL     1      -0.584  -0.721   1.613  1.00  0.00           H  
HETATM   66  H11 UNL     1      -2.237  -1.500   1.124  1.00  0.00           H  
HETATM   67  H12 UNL     1      -7.275  -4.628  -1.745  1.00  0.00           H  
HETATM   68  H13 UNL     1      -7.599  -7.002  -1.467  1.00  0.00           H  
HETATM   69  H14 UNL     1      -6.932  -9.123  -0.412  1.00  0.00           H  
HETATM   70  H15 UNL     1      -4.396  -7.179   1.343  1.00  0.00           H  
HETATM   71  H16 UNL     1      -4.035  -4.819   1.111  1.00  0.00           H  
HETATM   72  H17 UNL     1      -7.237  -2.741  -1.483  1.00  0.00           H  
HETATM   73  H18 UNL     1      -6.324   1.737  -1.628  1.00  0.00           H  
HETATM   74  H19 UNL     1      -2.262   3.140   0.573  1.00  0.00           H  
HETATM   75  H20 UNL     1      -4.677   5.095   1.848  1.00  0.00           H  
HETATM   76  H21 UNL     1      -6.675   4.212   0.754  1.00  0.00           H  
HETATM   77  H22 UNL     1      -5.901   4.445  -0.848  1.00  0.00           H  
HETATM   78  H23 UNL     1      -5.938   6.621  -0.624  1.00  0.00           H  
HETATM   79  H24 UNL     1      -3.892   6.617   0.099  1.00  0.00           H  
HETATM   80  H25 UNL     1      -2.695   5.653   1.892  1.00  0.00           H  
HETATM   81  H26 UNL     1      -2.147   5.377  -1.446  1.00  0.00           H  
HETATM   82  H27 UNL     1      -3.605   5.362  -3.106  1.00  0.00           H  
HETATM   83  H28 UNL     1      -4.045   3.147  -1.931  1.00  0.00           H  
HETATM   84  H29 UNL     1      -1.298   3.357  -1.319  1.00  0.00           H  
HETATM   85  H30 UNL     1       0.736   1.072  -0.380  1.00  0.00           H  
HETATM   86  H31 UNL     1      -0.589   0.294  -1.910  1.00  0.00           H  
HETATM   87  H32 UNL     1       0.555  -1.951   0.166  1.00  0.00           H  
HETATM   88  H33 UNL     1       1.465  -0.656  -2.024  1.00  0.00           H  
HETATM   89  H34 UNL     1       3.168  -0.887   0.608  1.00  0.00           H  
HETATM   90  H35 UNL     1       2.207  -2.833   1.370  1.00  0.00           H  
HETATM   91  H36 UNL     1       7.107  -2.939   0.761  1.00  0.00           H  
HETATM   92  H37 UNL     1       9.123  -4.275   0.253  1.00  0.00           H  
HETATM   93  H38 UNL     1      12.262  -2.911  -0.894  1.00  0.00           H  
CONECT    1    2   56   57   58
CONECT    2    3
CONECT    3    4    4   54
CONECT    4    5   59
CONECT    5    6   52   52
CONECT    6    7    7   60
CONECT    7    8   61
CONECT    8    9    9   10
CONECT   10   11
CONECT   11   12   62   63
CONECT   12   13   50   64
CONECT   13   14
CONECT   14   15   46   65
CONECT   15   16
CONECT   16   17   17   34
CONECT   17   18   66
CONECT   18   19   31   31
CONECT   19   20
CONECT   20   21   28   28
CONECT   21   22   22   27
CONECT   22   23   67
CONECT   23   24   24   68
CONECT   24   25   26
CONECT   25   69
CONECT   26   27   27   70
CONECT   27   71
CONECT   28   29   72
CONECT   29   30   30   31
CONECT   31   32
CONECT   32   33   34   34
CONECT   33   73
CONECT   34   35
CONECT   35   36   44   74
CONECT   36   37
CONECT   37   38   40   75
CONECT   38   39   76   77
CONECT   39   78
CONECT   40   41   42   79
CONECT   41   80
CONECT   42   43   44   81
CONECT   43   82
CONECT   44   45   83
CONECT   45   84
CONECT   46   47   48   85
CONECT   47   86
CONECT   48   49   50   87
CONECT   49   88
CONECT   50   51   89
CONECT   51   90
CONECT   52   53   91
CONECT   53   54   54   92
CONECT   54   55
CONECT   55   93
END

HMDB0301976
     RDKit          3D
Isovitexin 7-(6'''-(E)-p-feruloylglucoside)
 93 98  0  0  0  0  0  0  0  0999 V2000
   11.7899    0.6519   -1.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5399   -0.6980   -0.8416 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3503   -1.2145   -0.4219 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1994   -0.5043   -0.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0444   -1.0631    0.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8206   -0.3520    0.5709 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6298    0.9593    0.4791 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3377    1.5603    0.7847 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1339    2.7962    0.7131 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2502    0.7935    1.1663 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9994    1.4138    1.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9796    0.3647    1.8383 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7054    0.8778    1.9960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2895    0.2798    1.3294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4235    1.1255    1.1098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6029    0.5379    0.5992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8797   -0.7923    0.6524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0532   -1.2816    0.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3242   -2.5649    0.1132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4029   -3.1142   -0.4112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6492   -4.5713   -0.3372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6507   -5.1773   -1.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8228   -6.5518   -0.9006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0344   -7.2874   -0.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1935   -8.6595    0.1217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0380   -6.6322    0.6595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8222   -5.2744    0.5371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3376   -2.3404   -1.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0817   -0.9625   -1.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9289   -0.2569   -1.6854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9356   -0.4444   -0.5436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6421    0.9210   -0.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4929    1.7902   -1.1833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4705    1.4258   -0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1998    2.9050    0.0817 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2904    3.3599    0.8711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5763    4.6717    0.8009 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9726    4.8617    0.1971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3526    6.2058    0.1579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5725    5.5499    0.1109 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4119    5.5486    0.9396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2208    5.0492   -1.2378 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0456    5.5987   -2.2411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2926    3.5417   -1.2870 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0444    3.1533   -1.9647 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2704    0.1097   -0.1602 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8210   -0.0586   -0.9949 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1851   -1.0598   -0.0842 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8439   -1.2564   -1.3096 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1302   -0.8864    1.0681 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1203   -1.9942    1.9213 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0312   -2.4579    0.4242 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1522   -3.2118    0.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3081   -2.6121   -0.2805 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -3.3824   -0.5708 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9032    0.8151   -0.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4774    1.0381   -2.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3132    1.2878   -0.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2242    0.5756   -0.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9223   -0.8957    0.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4408    1.5748    0.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0700    2.2565    2.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7004    1.8971    0.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2901    0.0945    2.9124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5843   -0.7215    1.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2368   -1.5003    1.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2753   -4.6278   -1.7452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5990   -7.0018   -1.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9318   -9.1227   -0.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3961   -7.1785    1.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0355   -4.8185    1.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2368   -2.7409   -1.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3240    1.7374   -1.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2616    3.1401    0.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6766    5.0954    1.8475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6752    4.2123    0.7538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9007    4.4449   -0.8484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9380    6.6213   -0.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8916    6.6168    0.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6948    5.6532    1.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1474    5.3765   -1.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6047    5.3619   -3.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0452    3.1468   -1.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2979    3.3573   -1.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7365    1.0719   -0.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5894    0.2944   -1.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5545   -1.9508    0.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4655   -0.6563   -2.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1683   -0.8874    0.6075 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2071   -2.8329    1.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1073   -2.9388    0.7613 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1225   -4.2754    0.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2625   -2.9105   -0.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 20 28  2  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 37 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
  5 52  2  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 54  3  1  0
 50 12  1  0
 34 16  1  0
 44 35  1  0
 31 18  2  0
 27 21  1  0
  1 56  1  0
  1 57  1  0
  1 58  1  0
  4 59  1  0
  6 60  1  0
  7 61  1  0
 11 62  1  0
 11 63  1  0
 12 64  1  1
 14 65  1  0
 17 66  1  0
 22 67  1  0
 23 68  1  0
 25 69  1  0
 26 70  1  0
 27 71  1  0
 28 72  1  0
 33 73  1  0
 35 74  1  1
 37 75  1  1
 38 76  1  0
 38 77  1  0
 39 78  1  0
 40 79  1  6
 41 80  1  0
 42 81  1  6
 43 82  1  0
 44 83  1  6
 45 84  1  0
 46 85  1  6
 47 86  1  0
 48 87  1  1
 49 88  1  0
 50 89  1  6
 51 90  1  0
 52 91  1  0
 53 92  1  0
 55 93  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
[(2R,3S,4S,5R)-3,4,5-Trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-7-yl]oxy}oxan-2-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid	Generator

Chemical Formula

C₃₇H₃₈O₁₈

Average Molecular Weight

770.6868

Monoisotopic Molecular Weight

770.205814412

IUPAC Name

Traditional Name

[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-7-yl]oxy}oxan-2-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

CAS Registry Number

Not Available

SMILES

COC1=CC(\C=C\C(=O)OC[C@H]2OC(OC3=CC4=C(C(=O)C=C(O4)C4=CC=C(O)C=C4)C(O)=C3[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)=CC=C1O

InChI Identifier

InChI=1S/C37H38O18/c1-50-21-10-15(2-8-18(21)40)3-9-26(42)51-14-25-30(44)33(47)35(49)37(55-25)54-23-12-22-27(19(41)11-20(52-22)16-4-6-17(39)7-5-16)31(45)28(23)36-34(48)32(46)29(43)24(13-38)53-36/h2-12,24-25,29-30,32-40,43-49H,13-14H2,1H3/b9-3+/t24-,25-,29-,30-,32+,33+,34-,35-,36+,37?/m1/s1

InChI Key

QPRAHMMZLWQOGS-IZJKNMPVSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-7-O-glycosides

Alternative Parents

Substituents

Flavonoid-7-o-glycoside
Flavonoid c-glycoside
Flavone
Hydroxyflavonoid
5-hydroxyflavonoid
4'-hydroxyflavonoid
Phenolic glycoside
Hydroxycinnamic acid or derivatives
Cinnamic acid ester
Coumaric acid or derivatives
Cinnamic acid or derivatives
Glycosyl compound
O-glycosyl compound
C-glycosyl compound
Chromone
Benzopyran
1-benzopyran
Methoxyphenol
Phenoxy compound
Anisole
Phenol ether
Methoxybenzene
Styrene
Fatty acid ester
Alkyl aryl ether
Phenol
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Pyranone
Oxane
Monocyclic benzene moiety
Pyran
Fatty acyl
Monosaccharide
Benzenoid
Heteroaromatic compound
Vinylogous acid
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Secondary alcohol
Carboxylic acid ester
Ether
Dialkyl ether
Monocarboxylic acid or derivatives
Acetal
Carboxylic acid derivative
Polyol
Oxacycle
Organoheterocyclic compound
Alcohol
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Carbonyl group
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	1.11	ALOGPS
logP	0.25	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	7.99	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	291.82 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	186.19 m³·mol⁻¹	ChemAxon
Polarizability	73.83 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	262.602	32859911
AllCCS	[M+H-H2O]+	262.172	32859911
AllCCS	[M+Na]+	263.051	32859911
AllCCS	[M+NH4]+	262.957	32859911
AllCCS	[M-H]-	261.769	32859911
AllCCS	[M+Na-2H]-	266.205	32859911
AllCCS	[M+HCOO]-	271.16	32859911
DeepCCS	[M+H]+	262.834	30932474
DeepCCS	[M-H]-	261.111	30932474
DeepCCS	[M-2H]-	295.144	30932474
DeepCCS	[M+Na]+	269.061	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isovitexin 7-(6'''-(E)-p-feruloylglucoside) 10V, Positive-QTOF	splash10-0fur-0300920500-65fc6e679d89a471c66d	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isovitexin 7-(6'''-(E)-p-feruloylglucoside) 20V, Positive-QTOF	splash10-0159-0300900000-3fb702eeee34d6b1fc3f	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isovitexin 7-(6'''-(E)-p-feruloylglucoside) 40V, Positive-QTOF	splash10-00l2-0684900100-7078e43975f317e37b2d	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isovitexin 7-(6'''-(E)-p-feruloylglucoside) 10V, Negative-QTOF	splash10-00mo-0901210500-150748933572349af0ad	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isovitexin 7-(6'''-(E)-p-feruloylglucoside) 20V, Negative-QTOF	splash10-0036-1901400100-a77466d47e6146e9824a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isovitexin 7-(6'''-(E)-p-feruloylglucoside) 40V, Negative-QTOF	splash10-000x-3914600000-da2373989bc0ae474bf1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isovitexin 7-(6'''-(E)-p-feruloylglucoside) 10V, Positive-QTOF	splash10-00di-0000000900-b774b12a9096f9aed919	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isovitexin 7-(6'''-(E)-p-feruloylglucoside) 20V, Positive-QTOF	splash10-00di-0000000900-b774b12a9096f9aed919	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isovitexin 7-(6'''-(E)-p-feruloylglucoside) 40V, Positive-QTOF	splash10-0uk9-0401009600-3a30fead9b76d1254c13	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isovitexin 7-(6'''-(E)-p-feruloylglucoside) 10V, Negative-QTOF	splash10-014i-0000000900-9c1860f1744186d571c2	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isovitexin 7-(6'''-(E)-p-feruloylglucoside) 20V, Negative-QTOF	splash10-014i-0000000900-c47a172765a63eba5866	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isovitexin 7-(6'''-(E)-p-feruloylglucoside) 40V, Negative-QTOF	splash10-0a4i-0900005300-6fad524235e6cb033916	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB001702

KNApSAcK ID

Not Available

Chemspider ID

59696235

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Isovitexin 7-(6'''-(E)-p-feruloylglucoside) (HMDB0301976)

MOL for HMDB0301976 (Isovitexin 7-(6'''-(E)-p-feruloylglucoside))

3D MOL for HMDB0301976 (Isovitexin 7-(6'''-(E)-p-feruloylglucoside))

3D SDF for HMDB0301976 (Isovitexin 7-(6'''-(E)-p-feruloylglucoside))

3D-SDF for HMDB0301976 (Isovitexin 7-(6'''-(E)-p-feruloylglucoside))

PDB for HMDB0301976 (Isovitexin 7-(6'''-(E)-p-feruloylglucoside))

3D PDB for HMDB0301976 (Isovitexin 7-(6'''-(E)-p-feruloylglucoside))

SMILES for HMDB0301976 (Isovitexin 7-(6'''-(E)-p-feruloylglucoside))

INCHI for HMDB0301976 (Isovitexin 7-(6'''-(E)-p-feruloylglucoside))

Structure for HMDB0301976 (Isovitexin 7-(6'''-(E)-p-feruloylglucoside))

3D Structure for HMDB0301976 (Isovitexin 7-(6'''-(E)-p-feruloylglucoside))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra